PubChemLite - 510760-80-2 (C22H21N5O4)

Structural Information

Molecular Formula

SMILES

C1CC(OC1)CNC(=O)C2=CC3=C(N=C4C=CC=CN4C3=O)N(C2=N)CC5=CC=CO5

InChI

InChI=1S/C22H21N5O4/c23-19-16(21(28)24-12-14-5-3-9-30-14)11-17-20(27(19)13-15-6-4-10-31-15)25-18-7-1-2-8-26(18)22(17)29/h1-2,4,6-8,10-11,14,23H,3,5,9,12-13H2,(H,24,28)

InChIKey

KUXUMXOWEWRGNF-UHFFFAOYSA-N

Compound name

7-(furan-2-ylmethyl)-6-imino-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	420.16664	196.1
[M+Na]+	442.14858	204.5
[M-H]-	418.15208	206.3
[M+NH4]+	437.19318	204.1
[M+K]+	458.12252	200.6
[M+H-H2O]+	402.15662	186.2
[M+HCOO]-	464.15756	214.8
[M+CH3COO]-	478.17321	205.7
[M+Na-2H]-	440.13403	198.5
[M]+	419.15881	199.4
[M]-	419.15991	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.16664

196.1

[M+Na]+

442.14858

204.5

[M-H]-

418.15208

206.3

[M+NH4]+

437.19318

204.1

[M+K]+

458.12252

200.6

[M+H-H2O]+

402.15662

186.2

[M+HCOO]-

464.15756

214.8

[M+CH3COO]-

478.17321

205.7

[M+Na-2H]-

440.13403

198.5

[M]+

419.15881

199.4

[M]-

419.15991

199.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

510760-80-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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